Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H
SMILES O=C(C(=O)c1cc(F)cc(c1)F)c1cc(F)cc(c1)F
InChI Key ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Exact Mass 282.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZDXXQKFXZDPNLI-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/ZDXXQKFXZDPNLI-UHFFFAOYSA-N/CHMO0001146
Version
Author Sarah Wulff
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-06-15

starting time : 05:36:55 UTC

creator : Aleksandra Vranic

label : AVC-731

id : 370061

Solvent : CDCl3

temperature : 298.0286 K

PULPROG : hsqcedetgpsisp2.3

number of scans : 4 scans

instrument : Avance NEO

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL193229 chembl
2156965 surechembl
11437501 pubchem
PE9A4DX2VX fdasrs
PD179152 probes_and_drugs
IWAXIQ CCDC
10017 brenda
41035 bindingdb
41095 bindingdb
41155 bindingdb
41215 bindingdb
41275 bindingdb
50380482 bindingdb
50380487 bindingdb
50380586 bindingdb
50380588 bindingdb
51008005 bindingdb
51051509 bindingdb
51051525 bindingdb
The data in this table is sourced from UniChem at EBI.